Automated fitting of transition state force fields for biomolecular simulations

The generation of surrogate potential energy functions (PEF) that are orders of magnitude faster to compute but as accurate as the underlying training data from high-level electronic structure methods is one of the most promising applications of fitting procedures in chemistry. In previous work, we...

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Detalles Bibliográficos
Autores principales: Quinn, Taylor R., Patel, Himani N., Koh, Kevin H., Haines, Brandon E., Norrby, Per-Ola, Helquist, Paul, Wiest, Olaf
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Public Library of Science 2022
Materias:
Research Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8912266/
https://www.ncbi.nlm.nih.gov/pubmed/35271647
http://dx.doi.org/10.1371/journal.pone.0264960

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8912266/
https://www.ncbi.nlm.nih.gov/pubmed/35271647
http://dx.doi.org/10.1371/journal.pone.0264960

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